Method for Estimation of Location of Active Sites of Biopolymers Based on Virtual Library Screening
    21.
    发明申请
    Method for Estimation of Location of Active Sites of Biopolymers Based on Virtual Library Screening 审中-公开
    基于虚拟图书馆筛选的生物聚合物活性位点位置估计方法

    公开(公告)号:US20070254307A1

    公开(公告)日:2007-11-01

    申请号:US11739578

    申请日:2007-04-24

    申请人: David Kita

    发明人: David Kita

    IPC分类号: G06F19/00 G01N33/53

    CPC分类号: G16B15/00

    摘要: A method and apparatus for estimating a location of one or more active sites on a target biopolymer molecular subset. The collective results for the likelihood of molecular combination between a collection of molecular subsets and the target biopolymer molecular subset are analyzed. The computational method utilizes an electrostatic affinity score for different configurations between the target biopolymer molecular subset and the molecular subsets of the collection. Favorable configurations are determined based on the affinity scores. These favorable configurations are then used to determine interaction loci, which are associated with regions of the target biopolymer molecular subset having a high likelihood of molecular combination. The locations of the active sites are then estimated from the interaction loci.

    摘要翻译: 一种用于估计靶生物聚合物分子子集上的一个或多个活性位点的位置的方法和装置。 分析了分子子集合和目标生物聚合物分子子集之间的分子组合的可能性的集合结果。 计算方法利用目标生物聚合物分子子集与集合的分子子集之间的不同配置的静电亲和力分数。 基于亲和度分数确定有利的配置。 然后使用这些有利的构型来确定与具有高分子组合可能性的靶生物聚合物分子子集的区域相关的相互作用位点。 然后从相互作用位点估计活动位点的位置。